NaLiMnP2O7

Alexandria ALEX

Alex-ID: agm005290004 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaLiMnP2O7

Alex-ID

agm005290004

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

284.03

Å³

Cell a

6.5631

Cell b

6.6347

Cell c

7.0308

α angle

70.62

β angle

82.03

γ angle

81.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaLiMnP2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0210

eV/atom

Formation energy

-2.6212

eV/atom

Corrected total energy

-178.7688

Raw total energy

-165.5750

Electronic Structure

Indirect band gap

3.8894

Direct band gap

4.1561

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

ABCD2E7_101_spg1

Decomposition

NaMnPO4 LiMnPO4 Na3Mn2P5O16 Li3PO4

Computed at

2023-05-09 21:54:40.041018

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290004).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005290004
data_agm005290004
_cell_length_a     6.56308
_cell_length_b     6.63474
_cell_length_c     7.03084
_cell_angle_alpha  70.61741
_cell_angle_beta   82.02674
_cell_angle_gamma  81.04330
_cell_volume       284.03242
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.92750 0.27946 0.30961 1.00000
  Na2 Na 0.25277 0.55023 0.95199 1.00000
  Li1 Li 0.78228 0.55470 0.93442 1.00000
  Li2 Li 0.03135 0.85340 0.58593 1.00000
  Mn1 Mn 0.64214 0.12865 0.76663 1.00000
  Mn2 Mn 0.34134 0.92387 0.20818 1.00000
  P1 P 0.84215 0.80881 0.21738 1.00000
  P2 P 0.58683 0.69080 0.61887 1.00000
  P3 P 0.39081 0.36167 0.35515 1.00000
  P4 P 0.12985 0.22535 0.75398 1.00000
  O1 O 0.93505 0.65025 0.10576 1.00000
  O2 O 0.98391 0.10380 0.68878 1.00000
  O3 O 0.73302 0.65296 0.42581 1.00000
  O4 O 0.71211 0.81551 0.70404 1.00000
  O5 O 0.67020 0.97468 0.10640 1.00000
  O6 O 0.57673 0.46595 0.77716 1.00000
  O7 O 0.59163 0.24713 0.44511 1.00000
  O8 O 0.37423 0.79986 0.55175 1.00000
  O9 O 0.40765 0.59139 0.21056 1.00000
  O10 O 0.31160 0.07491 0.86478 1.00000
  O11 O 0.28926 0.23662 0.25178 1.00000
  O12 O 0.22467 0.39107 0.54335 1.00000
  O13 O 0.00120 0.91287 0.28637 1.00000
  O14 O 0.01844 0.37360 0.86924 1.00000

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